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	hartrees
Energy at 0K	-836.871647
Energy at 298.15K
HF Energy	-836.871647
Nuclear repulsion energy	147.040335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3118	3118	9.79	62.03	0.75	0.86
2	A	3101	3101	8.87	95.91	0.74	0.85
3	A	3004	3004	20.22	157.25	0.03	0.05
4	A	2570	2570	28.63	174.41	0.30	0.46
5	A	1464	1464	9.64	15.04	0.73	0.85
6	A	1443	1443	7.88	21.43	0.75	0.86
7	A	1335	1335	5.28	8.06	0.38	0.55
8	A	969	969	8.76	6.48	0.61	0.75
9	A	965	965	6.57	6.47	0.71	0.83
10	A	865	865	10.13	37.43	0.61	0.76
11	A	660	660	1.84	10.86	0.30	0.46
12	A	464	464	0.83	13.35	0.29	0.44
13	A	318	318	19.29	9.38	0.75	0.86
14	A	233	233	0.26	6.05	0.57	0.73
15	A	170	170	0.62	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.696	-0.006
S2	-0.486	-0.713	0.016
S3	1.372	0.244	-0.089
H4	1.581	0.462	1.236
H5	-1.513	1.312	-0.898
H6	-2.666	0.245	-0.039
H7	-1.570	1.304	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8370	3.0714	3.4840	1.0948	1.0981	1.0955
S2	1.8370		2.0926	2.6725	2.4479	2.3819	2.4537
S3	3.0714	2.0926		1.3587	3.1811	4.0382	3.2787
H4	3.4840	2.6725	1.3587		3.8541	4.4399	3.2785
H5	1.0948	2.4479	3.1811	3.8541		1.7906	1.7988
H6	1.0981	2.3819	4.0382	4.4399	1.7906		1.7901
H7	1.0955	2.4537	3.2787	3.2785	1.7988	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.623	S2	C1	H5	110.657
S2	C1	H6	105.717	S2	C1	H7	111.057
S2	S3	H4	99.284	H5	C1	H6	109.482
H5	C1	H7	110.426	H6	C1	H7	109.382

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: B97D3/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.475
2	S	0.018
3	S	-0.102
4	H	0.085
5	H	0.165
6	H	0.155
7	H	0.153

	x	y	z	Total
	-1.103	1.372	0.969	2.009
CHELPG
AIM
ESP

	x	y	z
x	9.075	0.485	0.207
y	0.485	5.677	0.121
z	0.207	0.121	4.993

<r²>	104.308
(<r²>)^1/2	10.213

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)